data_HQA
# 
_chem_comp.id                                    HQA 
_chem_comp.name                                  "3-(8-hydroxyquinolin-3-yl)-L-alanine" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C12 H12 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-12-10 
_chem_comp.pdbx_modified_date                    2024-09-27 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        232.235 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     HQA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3FCA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
HQA OXT  OXT  O 0 1 N Y N Y N Y 22.428 42.897 -3.337  -4.667 -1.483 -0.007 OXT  HQA 1  
HQA C    C    C 0 1 N N N Y N Y 21.755 43.901 -3.900  -4.210 -0.232 -0.172 C    HQA 2  
HQA O    O    O 0 1 N N N Y N Y 20.624 43.910 -3.454  -4.973 0.703  -0.111 O    HQA 3  
HQA CA   CA   C 0 1 N N S Y N N 22.131 44.524 -5.223  -2.746 0.007  -0.436 CA   HQA 4  
HQA N    N    N 0 1 N N N Y Y N 20.975 45.248 -5.671  -2.568 1.334  -1.042 N    HQA 5  
HQA C03  C03  C 0 1 N N N N N N 23.219 45.521 -4.904  -1.973 -0.059 0.883  C03  HQA 6  
HQA C04  C04  C 0 1 Y N N N N N 23.667 46.446 -6.008  -0.496 0.058  0.606  C04  HQA 7  
HQA C05  C05  C 0 1 Y N N N N N 24.973 46.294 -6.466  0.112  1.311  0.582  C05  HQA 8  
HQA N06  N06  N 0 1 Y N N N N N 25.454 47.114 -7.412  1.394  1.451  0.345  N06  HQA 9  
HQA C07  C07  C 0 1 Y N N N N N 24.695 48.108 -7.943  2.177  0.394  0.115  C07  HQA 10 
HQA C08  C08  C 0 1 Y N N N N N 25.240 48.925 -8.930  3.556  0.550  -0.139 C08  HQA 11 
HQA O09  O09  O 0 1 N N N N N N 26.526 48.702 -9.318  4.111  1.790  -0.153 O09  HQA 12 
HQA C10  C10  C 0 1 Y N N N N N 24.473 49.950 -9.498  4.330  -0.551 -0.370 C10  HQA 13 
HQA C11  C11  C 0 1 Y N N N N N 23.157 50.151 -9.067  3.779  -1.830 -0.359 C11  HQA 14 
HQA C12  C12  C 0 1 Y N N N N N 22.616 49.331 -8.080  2.451  -2.018 -0.118 C12  HQA 15 
HQA C13  C13  C 0 1 Y N N N N N 23.384 48.307 -7.509  1.623  -0.910 0.124  C13  HQA 16 
HQA C14  C14  C 0 1 Y N N N N N 22.867 47.467 -6.521  0.248  -1.066 0.384  C14  HQA 17 
HQA HXT  HOXT H 0 0 N Y N Y N Y 21.861 42.437 -2.729  -5.614 -1.587 0.160  HOXT HQA 18 
HQA HA   HA   H 0 1 N N N Y N N 22.456 43.792 -5.977  -2.370 -0.757 -1.116 HA   HQA 19 
HQA H    HN   H 0 1 N N N Y Y N 20.366 45.416 -4.896  -2.909 2.059  -0.430 HN   HQA 20 
HQA H2   HNA  H 0 1 N Y N Y Y N 21.261 46.121 -6.066  -1.602 1.492  -1.288 HNA  HQA 21 
HQA H03  H03  H 0 1 N N N N N N 22.840 46.157 -4.090  -2.287 0.760  1.530  H03  HQA 22 
HQA H03A H03A H 0 0 N N N N N N 24.103 44.910 -4.670  -2.176 -1.010 1.376  H03A HQA 23 
HQA H05  H05  H 0 1 N N N N N N 25.600 45.514 -6.059  -0.488 2.190  0.763  H05  HQA 24 
HQA HO09 HO09 H 0 0 N N N N N N 26.567 48.650 -10.266 4.438  2.084  0.708  HO09 HQA 25 
HQA H10  H10  H 0 1 N N N N N N 24.895 50.582 -10.265 5.385  -0.429 -0.564 H10  HQA 26 
HQA H11  H11  H 0 1 N N N N N N 22.561 50.941 -9.499  4.412  -2.684 -0.545 H11  HQA 27 
HQA H12  H12  H 0 1 N N N N N N 21.598 49.485 -7.753  2.037  -3.016 -0.113 H12  HQA 28 
HQA H14  H14  H 0 1 N N N N N N 21.859 47.606 -6.158  -0.206 -2.045 0.398  H14  HQA 29 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
HQA C   OXT  SING N N 1  
HQA OXT HXT  SING N N 2  
HQA CA  C    SING N N 3  
HQA C   O    DOUB N N 4  
HQA N   CA   SING N N 5  
HQA CA  C03  SING N N 6  
HQA CA  HA   SING N N 7  
HQA N   H    SING N N 8  
HQA N   H2   SING N N 9  
HQA C04 C03  SING N N 10 
HQA C03 H03  SING N N 11 
HQA C03 H03A SING N N 12 
HQA C14 C04  DOUB Y N 13 
HQA C05 C04  SING Y N 14 
HQA N06 C05  DOUB Y N 15 
HQA C05 H05  SING N N 16 
HQA C07 N06  SING Y N 17 
HQA C08 C07  DOUB Y N 18 
HQA C07 C13  SING Y N 19 
HQA C10 C08  SING Y N 20 
HQA O09 C08  SING N N 21 
HQA O09 HO09 SING N N 22 
HQA C10 C11  DOUB Y N 23 
HQA C10 H10  SING N N 24 
HQA C11 C12  SING Y N 25 
HQA C11 H11  SING N N 26 
HQA C12 C13  DOUB Y N 27 
HQA C12 H12  SING N N 28 
HQA C13 C14  SING Y N 29 
HQA C14 H14  SING N N 30 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
HQA SMILES           ACDLabs              10.04 "O=C(O)C(N)Cc1cc2cccc(O)c2nc1"                                                                               
HQA SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1cnc2c(O)cccc2c1)C(O)=O"                                                                          
HQA SMILES           CACTVS               3.341 "N[CH](Cc1cnc2c(O)cccc2c1)C(O)=O"                                                                            
HQA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2cc(cnc2c(c1)O)C[C@@H](C(=O)O)N"                                                                        
HQA SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc2cc(cnc2c(c1)O)CC(C(=O)O)N"                                                                             
HQA InChI            InChI                1.03  "InChI=1S/C12H12N2O3/c13-9(12(16)17)5-7-4-8-2-1-3-10(15)11(8)14-6-7/h1-4,6,9,15H,5,13H2,(H,16,17)/t9-/m0/s1" 
HQA InChIKey         InChI                1.03  XLOULZPUVVVWES-VIFPVBQESA-N                                                                                  
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
HQA "SYSTEMATIC NAME" ACDLabs              10.04 "3-(8-hydroxyquinolin-3-yl)-L-alanine"                  
HQA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(8-hydroxyquinolin-3-yl)propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HQA "Create component"     2008-12-10 RCSB 
HQA "Modify aromatic_flag" 2011-06-04 RCSB 
HQA "Modify descriptor"    2011-06-04 RCSB 
HQA "Modify backbone"      2023-11-03 PDBE 
HQA "Modify PCM"           2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            HQA 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
